5,6-dimethyl-2-{2-oxo-2-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 404049
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C19H25N5O2S/c1-13-5-18(25)24(21-14(13)2)10-19(26)23-7-15-3-4-17(23)9-22(6-15)8-16-11-27-12-20-16/h5,11-12,15,17H,3-4,6-10H2,1-2H3/t15-,17+/m0/s1
• InChIKey: YMFHRWBJAVRBHL-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-{2-oxo-2-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5,6-dimethyl-2-{2-oxo-2-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}pyridazin-3-one
• 别名: 5,6-dimethyl-2-{2-oxo-2-[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.567412
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0342884
• LogD (pH = 7.4): 0.21691616
• Log P: 0.32266527
• 摩尔折射率: 104.5617 cm^3
• 极化性: 39.851807 Å^3
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.36
• LOG S: -3.03
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4